CID 5496366

Cf1685

Structural Information

Molecular Formula
C28H38N7O5P
SMILES
CCC(CC)OC(=O)[C@H](C)NP(=O)(OC[C@H]1C[C@H](C=C1)N2C=NC3=C(N=C(N=C32)N)NC4CC4)OC5=CC=CC=C5
InChI
InChI=1S/C28H38N7O5P/c1-4-22(5-2)39-27(36)18(3)34-41(37,40-23-9-7-6-8-10-23)38-16-19-11-14-21(15-19)35-17-30-24-25(31-20-12-13-20)32-28(29)33-26(24)35/h6-11,14,17-22H,4-5,12-13,15-16H2,1-3H3,(H,34,37)(H3,29,31,32,33)/t18-,19+,21-,41?/m0/s1
InChIKey
YCTKXQQFIJDUJJ-PCHRINKFSA-N
Compound name
pentan-3-yl (2S)-2-[[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

583.2672 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 584.27448 228.7
[M+Na]+ 606.25642 230.2
[M-H]- 582.25992 236.0
[M+NH4]+ 601.30102 225.3
[M+K]+ 622.23036 225.8
[M+H-H2O]+ 566.26446 217.2
[M+HCOO]- 628.26540 249.4
[M+CH3COO]- 642.28105 262.8
[M+Na-2H]- 604.24187 224.7
[M]+ 583.26665 234.6
[M]- 583.26775 234.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.